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5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole

C17H21N3S — CID 115419371

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole
SMILESCC1Cc2sc(CN3CCNCC3)nc2-c2ccccc21
InChIInChI=1S/C17H21N3S/c1-12-10-15-17(14-5-3-2-4-13(12)14)19-16(21-15)11-20-8-6-18-7-9-20/h2-5,12,18H,6-11H2,1H3
InChIKeyIRXNNJYTTPVDOL-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.87
Rot. Bonds2

About 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole

5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole (PubChem CID 115419371) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole
PubChem CID115419371
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole
SMILESCC1Cc2sc(CN3CCNCC3)nc2-c2ccccc21
InChIInChI=1S/C17H21N3S/c1-12-10-15-17(14-5-3-2-4-13(12)14)19-16(21-15)11-20-8-6-18-7-9-20/h2-5,12,18H,6-11H2,1H3
InChIKeyIRXNNJYTTPVDOL-UHFFFAOYSA-N
XLogP2.87
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole?
The IUPAC name of 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole (CID 115419371) is 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole.
What is the SMILES notation for 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole?
The canonical SMILES for 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole is CC1Cc2sc(CN3CCNCC3)nc2-c2ccccc21.
What is the InChIKey of 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole?
The InChIKey is IRXNNJYTTPVDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-12-10-15-17(14-5-3-2-4-13(12)14)19-16(21-15)11-20-8-6-18-7-9-20/h2-5,12,18H,6-11H2,1H3.
What are the key properties of 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole?
5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole has a molecular weight of 299.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole is sourced from PubChem (CID 115419371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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